Untitled

Shen, Dayong; Au, S.Y.; Han, Gaorong; Que, Duanlin; Wang, Naiyan; Sou, Iam Keong

doi:10.1023/a:1022992502295

Cited by 15 publications

(5 citation statements)

References 7 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This indicates a miscibility without a gap in the ZnS 1-x Se x system for all compositions 0 < x < 1 in line with the experiments. [2][3][4][5][6][7][8][9] This observation can be explained by the similar size of the lattice parameter of ZnS (5.41 Å) and ZnSe (5.67 Å).…”

Section: Miscibility Of Zns and Znsementioning

confidence: 99%

“…For isostructural compounds with anions of similar size like ZnS and ZnSe a miscibility over the complete range 0 < x < 1 was found experimentally. [2][3][4][5][6][7][8][9] Both chalcogenides crystallize in the sphalerite structure at temperatures below 1000 °C. The dependence of the lattice parameter a for such systems is usually linear in x (eq 3) (Vegard's rule 10 ) while the band gap E g can show a quadratic behavior.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Miscibility of Zinc Chalcogenides

Janetzko

Jug

2004

J. Phys. Chem. A

View full text Add to dashboard Cite

Solid solutions in the system zinc sulfide/zinc selenide (ZnS1 - x Se x ) and in the system zinc oxide/zinc sulfide (ZnO1 - x S x ) were investigated using the cyclic cluster model within the semiempirical MSINDO method. Results of cyclic cluster calculations for the optimized lattice parameters, band gaps, and binding energies of the perfect zinc chalcogenides ZnO, ZnS, and ZnSe are presented and compared with the experimental data. The miscibility of zinc sulfide and zinc selenide over the complete range of 0 < x < 1 was investigated by calculating the free enthalpy of mixing ΔM G for different values of x. The variation of the lattice constant and the band gap in dependence of the composition of the solid solution was determined. The miscibility in the system ZnO1 - x S x was investigated for x = 0.02. The free enthalpy of mixing, the variation of the lattice parameters, and the cell volume were calculated. All data are compared with available experimental results.

show abstract

Section: Miscibility Of Zns and Znsementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Miscibility of Zinc Chalcogenides

Janetzko

Jug

2004

J. Phys. Chem. A

View full text Add to dashboard Cite

show abstract

“…Solid solutions ZnS 1 - x Se x produced by the mixing of ZnS and ZnSe were found to be stable for all possible values of x (0 < x < 1). , The stability of ZnS 1 - x Se x is due to the similar size of the anions. But due to the difference in the sizes of oxygen and sulfur, a miscibility gap is expected for ZnO and ZnS.…”

Section: Mixing Of Zinc Oxide and Zinc Sulfidementioning

confidence: 89%

Molecular Dynamics Study of the Thermal Entropy in Mixed Zinc Chalcogenides

2006

View full text Add to dashboard Cite

Molecular dynamics (MD) calculations were performed to determine the vibrational contribution to the entropy of mixing and its importance for the mixing of ZnO/ZnS and ZnS/Zn3P2. These systems were modeled by cyclic clusters Zn48O48, Zn32S32, and Zn48P32. The mixed cyclic clusters considered were Zn48O47S, Zn32S31O, Zn33S30P2, and Zn47S2P30. For each of the clusters, the entropy was calculated in the range of the experimental temperature of the mixing process. The convergence of the entropy with respect to the number of MD steps was studied. Finally, the thermal part of the entropy of mixing was determined, and its dependence on the number of MD steps was investigated. It was found that the thermal entropy is important for the Gibbs free energy of mixing near the miscibility gaps.

show abstract

“…We found complete miscibility of ZnS and ZnSe for 0 < x < 1 in line with experiments. 14,15 In contrast, there is a miscibility gap in the mixing of the systems ZnO and ZnS. 10,13 This miscibility gap is expected due to the large difference of bond distances of ZnO (1.97, 1.99 Å) and ZnS (2.34 Å).…”

Section: Relative Miscibility Temperaturesmentioning

confidence: 99%

Anion substitution in zinc chalcogenides

Jug

Tikhomirov

2006

J Comput Chem

View full text Add to dashboard Cite

Anion substitution effects on the structure and energy of zinc chalcogenides were studied with the semiempirical molecular orbital method MSINDO. Cyclic clusters of different sizes were chosen as model systems. The convergence of the bulk properties of the perfect clusters with increasing cluster size was tested. Single and multiple substitution of oxygen atoms in zinc oxide by sulfur and of sulfur atoms in zinc sulfide by oxygen served to determine the energetics of substitution for these two cases. It was found that the substitution of oxygen by sulfur in ZnO is easier than the substitution of sulfur by oxygen in ZnS in agreement with experimental results. The interaction between two oxygen atoms vs. two selenium atoms in zinc sulfide was investigated. Oscillations of the cluster energy in dependence of the distance between the two doping atoms were observed. These are explained by the relative sites of the doping atoms in the crystal lattice. The magnitude of the oscillations is smaller in ZnS:Se than in ZnS:O, because the difference between the anion radii of S2- and Se2- is smaller than between S2- and O2-. This is also reflected in the band gap.

show abstract

Untitled

Cited by 15 publications

References 7 publications

Miscibility of Zinc Chalcogenides

Miscibility of Zinc Chalcogenides

Molecular Dynamics Study of the Thermal Entropy in Mixed Zinc Chalcogenides

Anion substitution in zinc chalcogenides

Contact Info

Product

Resources

About